Density functional calculationsLithiumNucleophilic substitutionN-Methylimidazole added to the strong organometallic Lewis acid B(C6F5)3 at the donor nitrogen atom to form the adduct 3 (characterized by X-ray diffraction). Deprotonation at the imidazole carbon atom C-2 was achieved by treatment wi...
A density functional and ab initio optimization analysis at the Becke3LYP/6-31G** level and CCSD(T)/6-31G** level, carried out on the Pym molecule and on the Pym⋯Pym adduct, confirmed the feasibility of the C H⋯N interaction at least for an environment that is not aqueous and...
Keywords: Complex formation; N-methylimidazole; Density; Excess molar volume; Hydrogen bond; DFT. 3 1. Introduction The investigations of non-covalent interactions, particularly hydrogen bond, are one of the most frequently studied aspects not only for their diverse molecular topologies, but...
DensityRegioselective formation of N-arylmethylimidazoles and C-arylimines was found in the reaction of 4,5-diamino-2,1,3-benzothiadiazole with selected aromatic aldehydes. The regiochemistry of the reaction products was confirmed by single crystal X-ray analysis. Gibbs free energy calculation using...
Density functionalElectrochemistryImidazolePyrimidineRuthenium complexesX-ray diffractionThe reaction of trans-[RuCl2(SbPh3)4] (1) (Ph=C6H5) (Inorg. Chim. Acta 208 (1993) 189) with tenfold excess N-methylimidazole (Meim) and 4-methylpyrimidine (Mepym) in chloroform at reflux under ultrapure ...
Ab initio calculationsH-1 NMRFor a binary mixture of x N-methylimidazole (hereafter abbreviated as N-mim) + (1 x) ethyl acetate (hereafter abbreviated as EAC), the density, sound velocity, viscosity and refractive index at (288.15, 298.15, 308.15, 318.15, and 328.15) K, mixing enthalpy ...
Over the full molar fraction range, the density, viscosity, refractive index, conductivity and pH at the temperatures (298.15, 308.15, and 318.15)K, mixing enthalpy atT=298.15K, and1H-NMR were measured for the binary mixtures ofx N-methylimidazole (hereafter abbreviated toN-mim)+(1x) methanol...
The CPUE estimator from area-weighting is approximately unbiased as an index of population density; the CPUE estimator from effort-weighting is biased but less variable than the former. Conditions of similarity are derived for estimators from the two methods to be identical, or, less restrictively...
N-methylimidazole + methanolDensityViscosityRefractive indexVapor pressureTemperature-composition phase diagram•Density, viscosity, refractive index for mixture ofN-methylimidazole with methanol were measured at 308.15K.•Excess properties (VmE,∆η,∆n,∆G*E) for binary mixture were calculated....
At atmospheric pressure and over a full molar fraction range, for a binary mixture of x N-methylimidazole + (1-x) methanol, the density, viscosity and refractive index at 308.15 K were measured, and the Gibbs energy of activation of viscous flow was calculated. All these properties were...